WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H5(1-)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-117.241838635 Hartree
Dipole Moment	0.6529 Debye
Server	batch (55452)
CPU time	18.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	61.6474371	2.05633715775
b	9.5102586	0.31722808050
c	8.2392082	0.27483040284

Atom	Symbol	Charge
1	C	-0.505199
2	C	0.036734
3	C	-0.505199
4	H	-0.006932
5	H	-0.000135
6	H	-0.012201
7	H	-0.000135
8	H	-0.006932

Display Range		- / 55
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-9.94452 Hartree
2	B2	2	-9.89838 Hartree
3	A1	2	-9.89837 Hartree
4	A1	2	-0.51139 Hartree
5	B2	2	-0.40270 Hartree
6	A1	2	-0.29524 Hartree
7	A1	2	-0.21082 Hartree
8	B2	2	-0.16913 Hartree
9	B2	2	-0.12865 Hartree
10	A1	2	-0.09682 Hartree
11	B1	2	-0.03716 Hartree
12	A2	2	0.10525 Hartree
13	B1	0	0.31505 Hartree
14	A1	0	0.31823 Hartree
15	A1	0	0.35710 Hartree
16	B2	0	0.36378 Hartree
17	B2	0	0.40779 Hartree
18	A1	0	0.41796 Hartree
19	A1	0	0.54441 Hartree
20	B2	0	0.60706 Hartree
21	A1	0	0.74258 Hartree
22	B2	0	0.75614 Hartree
23	B1	0	0.79192 Hartree
24	A2	0	0.85951 Hartree
25	A1	0	0.88207 Hartree
26	A1	0	0.89280 Hartree
27	B1	0	0.91105 Hartree
28	B2	0	0.91373 Hartree
29	A1	0	1.08951 Hartree
30	A1	0	1.10023 Hartree
31	B2	0	1.11143 Hartree
32	A1	0	1.16329 Hartree
33	B2	0	1.17920 Hartree
34	B2	0	1.24766 Hartree
35	B2	0	1.34266 Hartree
36	A1	0	1.38506 Hartree
37	A1	0	1.59901 Hartree
38	A2	0	1.64089 Hartree
39	B1	0	1.75532 Hartree
40	A2	0	1.96199 Hartree
41	B1	0	2.01768 Hartree
42	A1	0	2.12406 Hartree
43	B2	0	2.13382 Hartree
44	A1	0	2.22740 Hartree
45	B2	0	2.37465 Hartree
46	B1	0	2.41821 Hartree
47	A1	0	2.47726 Hartree
48	B2	0	2.60199 Hartree
49	A2	0	2.75177 Hartree
50	A1	0	2.75993 Hartree
51	B2	0	3.03744 Hartree
52	A1	0	3.20457 Hartree
53	A1	0	4.33096 Hartree
54	B2	0	4.42766 Hartree
55	A1	0	4.66187 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.77169
2	C	-0.24693
3	C	-0.77169
4	H	0.15735
5	H	0.15655
6	H	0.16251
7	H	0.15655
8	H	0.15735

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997665	-9.898349324 Hartree
2	C1 Val(2s)	1.019942207	0.125695080 Hartree
3	C1 Ryd(3s)	0.000216806	1.929988915 Hartree
4	C1 Ryd(4s)	0.000006180	3.653970166 Hartree
5	C1 Val(2p)	1.490184639	0.134576157 Hartree
6	C1 Ryd(3p)	0.007562652	0.836327454 Hartree
7	C1 Val(2p)	1.098819361	0.239758140 Hartree
8	C1 Ryd(3p)	0.003569646	0.836848625 Hartree
9	C1 Val(2p)	1.145304207	0.222489274 Hartree
10	C1 Ryd(3p)	0.003020527	1.115678803 Hartree
11	C1 Ryd(3d)	0.000245760	2.148408445 Hartree
12	C1 Ryd(3d)	0.000074951	2.001231136 Hartree
13	C1 Ryd(3d)	0.000904874	2.521508954 Hartree
14	C1 Ryd(3d)	0.000826158	2.489612518 Hartree
15	C1 Ryd(3d)	0.001018033	2.405544327 Hartree
16	C2 Cor(1s)	1.999997817	-9.944498510 Hartree
17	C2 Val(2s)	0.957958542	0.156578919 Hartree
18	C2 Ryd(3s)	0.000988205	1.364127137 Hartree
19	C2 Ryd(4s)	0.000041013	4.336750683 Hartree
20	C2 Val(2p)	1.001017600	0.160174201 Hartree
21	C2 Ryd(3p)	0.000961864	0.860636217 Hartree
22	C2 Val(2p)	1.127573906	0.254670434 Hartree
23	C2 Ryd(3p)	0.003972640	0.951317657 Hartree
24	C2 Val(2p)	1.144596345	0.206457093 Hartree
25	C2 Ryd(3p)	0.005285010	1.252332859 Hartree
26	C2 Ryd(3d)	0.001833280	2.213413788 Hartree
27	C2 Ryd(3d)	0.000051251	2.016183279 Hartree
28	C2 Ryd(3d)	0.000501725	2.535561518 Hartree
29	C2 Ryd(3d)	0.000845443	2.634807352 Hartree
30	C2 Ryd(3d)	0.001306530	2.440074376 Hartree
31	C3 Cor(1s)	1.999997665	-9.898349324 Hartree
32	C3 Val(2s)	1.019942207	0.125695080 Hartree
33	C3 Ryd(3s)	0.000216806	1.929988916 Hartree
34	C3 Ryd(4s)	0.000006180	3.653970166 Hartree
35	C3 Val(2p)	1.490184639	0.134576157 Hartree
36	C3 Ryd(3p)	0.007562652	0.836327454 Hartree
37	C3 Val(2p)	1.098819361	0.239758140 Hartree
38	C3 Ryd(3p)	0.003569646	0.836848625 Hartree
39	C3 Val(2p)	1.145304207	0.222489274 Hartree
40	C3 Ryd(3p)	0.003020527	1.115678803 Hartree
41	C3 Ryd(3d)	0.000245760	2.148408445 Hartree
42	C3 Ryd(3d)	0.000074951	2.001231136 Hartree
43	C3 Ryd(3d)	0.000904874	2.521508954 Hartree
44	C3 Ryd(3d)	0.000826158	2.489612518 Hartree
45	C3 Ryd(3d)	0.001018033	2.405544327 Hartree
46	H4 Val(1s)	0.841720618	0.299720550 Hartree
47	H4 Ryd(2s)	0.000924463	0.851542699 Hartree
48	H5 Val(1s)	0.842121915	0.305193644 Hartree
49	H5 Ryd(2s)	0.001328909	0.854994899 Hartree
50	H6 Val(1s)	0.835266774	0.281539928 Hartree
51	H6 Ryd(2s)	0.002222913	0.849210960 Hartree
52	H7 Val(1s)	0.842121915	0.305193644 Hartree
53	H7 Ryd(2s)	0.001328909	0.854994899 Hartree
54	H8 Val(1s)	0.841720618	0.299720550 Hartree
55	H8 Ryd(2s)	0.000924463	0.851542699 Hartree

Display Range		- / 55
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997665	-9.898349324 Hartree
2	CR(1)C2 s(100.00%)	1.999997817	-9.944498510 Hartree
3	CR(1)C3 s(100.00%)	1.999997665	-9.898349324 Hartree
4	LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.002030716	0.156440134 Hartree
5	BD(1)C1(C2) 1s(39.61%)p1.52(60.32%)d0.00(0.07%)	0.960290606	0.286792315 Hartree
6	BD(1)C2(C1) 2s(38.51%)p1.60(61.43%)d0.00(0.06%)	1.039064387	0.242334105 Hartree
7	BD(1)C1(C3) 1s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.494575034	0.127548880 Hartree
8	BD(1)C3(C1) 3s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.494575034	0.127548880 Hartree
9	BD(1)C1(H7) 1s(29.98%)p2.33(69.94%)d0.00(0.08%)	1.157458748	0.161529051 Hartree
10	BD(1)H7(C1) 7s(100.00%)	0.842118960	0.306245384 Hartree
11	BD(1)C1(H8) 1s(30.34%)p2.29(69.57%)d0.00(0.09%)	1.153104197	0.162953170 Hartree
12	BD(1)H8(C1) 8s(100.00%)	0.841720486	0.299945130 Hartree
13	BD(1)C2(C3) 2s(38.51%)p1.60(61.43%)d0.00(0.06%)	1.039064387	0.242334105 Hartree
14	BD(1)C3(C2) 3s(39.61%)p1.52(60.32%)d0.00(0.07%)	0.960290606	0.286792315 Hartree
15	BD(1)C2(H6) 2s(22.97%)p3.35(76.93%)d0.00(0.10%)	1.156406269	0.150091128 Hartree
16	BD(1)H6(C2) 6s(100.00%)	0.835265134	0.282289022 Hartree
17	BD(1)C3(H4) 3s(30.34%)p2.29(69.57%)d0.00(0.09%)	1.153104197	0.162953170 Hartree
18	BD(1)H4(C3) 4s(100.00%)	0.841720486	0.299945130 Hartree
19	BD(1)C3(H5) 3s(29.98%)p2.33(69.94%)d0.00(0.08%)	1.157458748	0.161529051 Hartree
20	BD(1)H5(C3) 5s(100.00%)	0.842118960	0.306245384 Hartree
21	RY(1)C1 s(0.00%)p1.00(94.06%)d0.06(5.94%)	0.003492969	0.906986228 Hartree
22	RY(2)C1 s(0.01%)p1.00(91.04%)d0.10(8.96%)	0.002424450	1.360052155 Hartree
23	RY(3)C1 s(7.88%)p11.14(87.77%)d0.55(4.35%)	0.000336638	0.929819042 Hartree
24	RY(4)C1 s(52.88%)p0.00(0.08%)d0.89(47.04%)	0.000012352	2.468279410 Hartree
25	RY(5)C1 s(57.86%)p0.20(11.37%)d0.53(30.77%)	0.000000818	1.599034307 Hartree
26	RY(6)C1 s(0.00%)p1.00(5.64%)d16.72(94.36%)	0.000000000	2.088803944 Hartree
27	RY(7)C1 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	1.997204139 Hartree
28	RY(8)C1 s(73.70%)p0.02(1.13%)d0.34(25.17%)	0.000000000	3.816943563 Hartree
29	RY(9)C1 s(2.75%)p0.10(0.28%)d35.29(96.97%)	0.000000054	2.446949647 Hartree
30	RY(10)C1 s(4.99%)p1.70(8.51%)d17.33(86.50%)	0.000000135	2.308742144 Hartree
31	RY(1)C2 s(0.17%)p99.99(94.78%)d29.76(5.05%)	0.005449855	1.364471445 Hartree
32	RY(2)C2 s(0.00%)p1.00(98.85%)d0.01(1.15%)	0.002788629	0.981021974 Hartree
33	RY(3)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001833280	2.213413788 Hartree
34	RY(4)C2 s(88.12%)p0.01(1.02%)d0.12(10.86%)	0.000152555	2.753091348 Hartree
35	RY(5)C2 s(0.00%)p1.00(1.18%)d83.97(98.82%)	0.000142570	2.497905119 Hartree
36	RY(6)C2 s(95.79%)p0.00(0.01%)d0.04(4.20%)	0.000000606	2.606937519 Hartree
37	RY(7)C2 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000000	2.015812925 Hartree
38	RY(8)C2 s(0.00%)p1.00(100.00%)	0.000000000	0.864740638 Hartree
39	RY(9)C2 s(2.51%)p0.30(0.75%)d38.54(96.74%)	0.000000102	2.641582878 Hartree
40	RY(10)C2 s(13.42%)p0.27(3.60%)d6.18(82.97%)	0.000000000	2.652908408 Hartree
41	RY(1)C3 s(0.00%)p1.00(94.06%)d0.06(5.94%)	0.003492969	0.906986228 Hartree
42	RY(2)C3 s(0.01%)p1.00(91.04%)d0.10(8.96%)	0.002424450	1.360052155 Hartree
43	RY(3)C3 s(7.88%)p11.14(87.77%)d0.55(4.35%)	0.000336638	0.929819042 Hartree
44	RY(4)C3 s(52.88%)p0.00(0.08%)d0.89(47.04%)	0.000012352	2.468279410 Hartree
45	RY(5)C3 s(57.86%)p0.20(11.37%)d0.53(30.77%)	0.000000818	1.599034307 Hartree
46	RY(6)C3 s(0.00%)p1.00(5.64%)d16.72(94.36%)	0.000000000	2.088803944 Hartree
47	RY(7)C3 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000000	1.997204139 Hartree
48	RY(8)C3 s(73.70%)p0.02(1.13%)d0.34(25.17%)	0.000000000	3.816943585 Hartree
49	RY(9)C3 s(2.75%)p0.10(0.28%)d35.29(96.97%)	0.000000054	2.446949623 Hartree
50	RY(10)C3 s(4.99%)p1.70(8.51%)d17.33(86.50%)	0.000000135	2.308742144 Hartree
51	RY(1)H4 s(100.00%)	0.000924594	0.851318120 Hartree
52	RY(1)H5 s(100.00%)	0.001331864	0.853943159 Hartree
53	RY(1)H6 s(100.00%)	0.002224553	0.848461867 Hartree
54	RY(1)H7 s(100.00%)	0.001331864	0.853943159 Hartree
55	RY(1)H8 s(100.00%)	0.000924594	0.851318120 Hartree

Display Range		- / 55
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	482	1.999997665	-9.898349324 Hartree
2	CR(1)C2	483	1.999997817	-9.944498510 Hartree
3	CR(1)C3	484	1.999997665	-9.898349324 Hartree
4	LP(1)C2	485	1.002030716	0.156440134 Hartree
5	BD(1)C1-C2	486, 487	1.988153756	-0.320090857 Hartree
6	BD(1)C1-C3	488, 489	1.998166720	0.107188108 Hartree
7	BD(1)C1-H7	490, 491	1.988835785	-0.223642653 Hartree
8	BD(1)C1-H8	492, 493	1.989982161	-0.228584736 Hartree
9	BD(1)C2-C3	494, 495	1.988153756	-0.320090857 Hartree
10	BD(1)C2-H6	496, 497	1.974424540	-0.224469784 Hartree
11	BD(1)C3-H4	498, 499	1.989982161	-0.228584736 Hartree
12	BD(1)C3-H5	500, 501	1.988835785	-0.223642653 Hartree
13	BD*(1)C1-C2		0.011201237	0.849217277 Hartree
14	BD*(1)C1-C3		0.990983347	0.147909653 Hartree
15	BD*(1)C1-H7		0.010741923	0.691417088 Hartree
16	BD*(1)C1-H8		0.004842522	0.691483036 Hartree
17	BD*(1)C2-C3		0.011201237	0.849217277 Hartree
18	BD*(1)C2-H6		0.017246862	0.656849933 Hartree
19	BD*(1)C3-H4		0.004842522	0.691483036 Hartree
20	BD*(1)C3-H5		0.010741923	0.691417088 Hartree
21	RY(1)C1	502	0.003492969	0.906986228 Hartree
22	RY(2)C1	503	0.002424450	1.360052155 Hartree
23	RY(3)C1	504	0.000336638	0.929819042 Hartree
24	RY(4)C1	505	0.000012352	2.468279410 Hartree
25	RY(5)C1	506	0.000000818	1.599034307 Hartree
26	RY(6)C1	507	0.000000000	2.088803944 Hartree
27	RY(7)C1	508	0.000000000	1.997204139 Hartree
28	RY(8)C1	509	0.000000000	3.816943563 Hartree
29	RY(9)C1	510	0.000000054	2.446949647 Hartree
30	RY(10)C1	511	0.000000135	2.308742144 Hartree
31	RY(1)C2	512	0.005449855	1.364471445 Hartree
32	RY(2)C2	513	0.002788629	0.981021974 Hartree
33	RY(3)C2	514	0.001833280	2.213413788 Hartree
34	RY(4)C2	515	0.000152555	2.753091348 Hartree
35	RY(5)C2	516	0.000142570	2.497905119 Hartree
36	RY(6)C2	517	0.000000606	2.606937519 Hartree
37	RY(7)C2	518	0.000000000	2.015812925 Hartree
38	RY(8)C2	519	0.000000000	0.864740638 Hartree
39	RY(9)C2	520	0.000000102	2.641582878 Hartree
40	RY(10)C2	521	0.000000000	2.652908408 Hartree
41	RY(1)C3	522	0.003492969	0.906986228 Hartree
42	RY(2)C3	523	0.002424450	1.360052155 Hartree
43	RY(3)C3	524	0.000336638	0.929819042 Hartree
44	RY(4)C3	525	0.000012352	2.468279410 Hartree
45	RY(5)C3	526	0.000000818	1.599034307 Hartree
46	RY(6)C3	527	0.000000000	2.088803944 Hartree
47	RY(7)C3	528	0.000000000	1.997204139 Hartree
48	RY(8)C3	529	0.000000000	3.816943585 Hartree
49	RY(9)C3	530	0.000000054	2.446949623 Hartree
50	RY(10)C3	531	0.000000135	2.308742144 Hartree
51	RY(1)H4	532	0.000924594	0.851318120 Hartree
52	RY(1)H5	533	0.001331864	0.853943159 Hartree
53	RY(1)H6	534	0.002224553	0.848461867 Hartree
54	RY(1)H7	535	0.001331864	0.853943159 Hartree
55	RY(1)H8	536	0.000924594	0.851318120 Hartree

A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.)